3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid

C11H18O3 — CID 40551373

IUPAC3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid
SMILESCC(=O)[C@@H]1C[C@@H](CCC(=O)O)C1(C)C
InChIInChI=1S/C11H18O3/c1-7(12)9-6-8(11(9,2)3)4-5-10(13)14/h8-9H,4-6H2,1-3H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyXVSBNFDOWQPITI-BDAKNGLRSA-N
MW198.26 g/mol
LogP2.10
Rot. Bonds4

About 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid

3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid (PubChem CID 40551373) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid
PubChem CID40551373
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid
SMILESCC(=O)[C@@H]1C[C@@H](CCC(=O)O)C1(C)C
InChIInChI=1S/C11H18O3/c1-7(12)9-6-8(11(9,2)3)4-5-10(13)14/h8-9H,4-6H2,1-3H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyXVSBNFDOWQPITI-BDAKNGLRSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid?
The IUPAC name of 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid (CID 40551373) is 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid.
What is the SMILES notation for 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid?
The canonical SMILES for 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid is CC(=O)[C@@H]1C[C@@H](CCC(=O)O)C1(C)C.
What is the InChIKey of 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid?
The InChIKey is XVSBNFDOWQPITI-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(12)9-6-8(11(9,2)3)4-5-10(13)14/h8-9H,4-6H2,1-3H3,(H,13,14)/t8-,9+/m1/s1.
What are the key properties of 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid?
3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid is sourced from PubChem (CID 40551373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).